ABINIT Discussion Forums

Up to 3 PhD student fellowships (4 yrs) are available in the area of predictive materials modelling at the Department of Materials Science and Engineering (McMaster University, Canada). The work involves atomistic simulations (DFT) and interaction with experimental groups. The current research inter...

Dear Mark, thank you for the reply and suggestions. I used "autoparal 4" in order to determine the best combination of npfft, npband, npspinor and npkpt. As far as I understand this option optimizes the speed (not the memory usage). But anyway, here are the results: 32 proc npfft, npband, ...

Dear ABINIT Community, I would like to share my experience with running large scale (~150 atoms) ABINIT calculation, a problem encountered and the proposed solution. Of course, you comments and suggestions are highly welcome. I run a calculation with ABINIT 7.10.2 (latest version) across 32 cores on...

Location : McMaster University – Hamilton, ON Position Description: We are seeking 2 highly motivated, creative students interested in pursuing a PhD in either the Material Science or the Material Engineering programs at McMaster University (m). The study normally takes 4 years to complete and will...

I met the same problem when calculating the Berry phase for a graphene oxide sheet (also using 1 k-point, because the supecell was large). Nevertheless, The Berry phase calculations work fine for a single water molecule in a box with 1 k-point only.

Dear Users and Developers, I attempt to perform a Bader analysis of charge redistribution in the water molecule. The analysis for H-atoms yields: :RHOTOT 2 1.34681917904081 If I correctly interpret the result, it suggests that hydrogen gained an additional charge of 0.35e instead of loosing its char...

Currently, one Postdoctoral and two Graduate Student fellowships are available in order to support ongoing development of novel semiconductors for solid-state detectors in medical imaging at Thunder Bay Regional Research Institute (Canada). Atomic-scale simulations (incl. first-principle calculation...